4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol

C10H11ClN4O — CID 2947697

IUPAC4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol
SMILESCC(Nn1cnnc1)c1cc(Cl)ccc1O
InChIInChI=1S/C10H11ClN4O/c1-7(14-15-5-12-13-6-15)9-4-8(11)2-3-10(9)16/h2-7,14,16H,1H3
InChIKeyFJVNVFKWUSPLRI-UHFFFAOYSA-N
MW238.68 g/mol
LogP1.94
Rot. Bonds3

About 4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol

4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol (PubChem CID 2947697) has the molecular formula C10H11ClN4O and a molecular weight of 238.68 g/mol. Its IUPAC name is 4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol
PubChem CID2947697
Molecular FormulaC10H11ClN4O
Molecular Weight238.68 g/mol
Exact Mass238.06
IUPAC Name4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol
SMILESCC(Nn1cnnc1)c1cc(Cl)ccc1O
InChIInChI=1S/C10H11ClN4O/c1-7(14-15-5-12-13-6-15)9-4-8(11)2-3-10(9)16/h2-7,14,16H,1H3
InChIKeyFJVNVFKWUSPLRI-UHFFFAOYSA-N
XLogP1.94
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2,4-Dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol
CID 950713
2-(((4H-1,2,4-triazol-4-yl)amino)methyl)-4-chlorophenol
CID 1079722
2-Allyl-6-([1,2,4]triazol-4-ylaminomethyl)-phenol
CID 929788
2-[(4H-1,2,4-triazol-4-ylamino)methyl]phenol
CID 661455
4-Methyl-2-[(1,2,4-triazol-4-ylamino)methyl]phenol
CID 1079724
4-chloro-2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 156013556
4-chloro-2-[(1S)-1-(1,2,4-triazol-4-ylamino)ethyl]phenol
CID 933653
4-chloro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 135458821
4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 684376
2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol
CID 1394582
2-[(S)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol
CID 1394584
2-[(2-Chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol
CID 4977338

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol?
The IUPAC name of 4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol (CID 2947697) is 4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol.
What is the SMILES notation for 4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol?
The canonical SMILES for 4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol is CC(Nn1cnnc1)c1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol?
The InChIKey is FJVNVFKWUSPLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O/c1-7(14-15-5-12-13-6-15)9-4-8(11)2-3-10(9)16/h2-7,14,16H,1H3.
What are the key properties of 4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol?
4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol has a molecular weight of 238.68 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(1,2,4-triazol-4-ylamino)ethyl]phenol is sourced from PubChem (CID 2947697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).